N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1-oxothian-4-amine

C12H21N3OS — CID 62040896

IUPACN-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1-oxothian-4-amine
SMILESCc1[nH]ncc1CCCNC1CCS(=O)CC1
InChIInChI=1S/C12H21N3OS/c1-10-11(9-14-15-10)3-2-6-13-12-4-7-17(16)8-5-12/h9,12-13H,2-8H2,1H3,(H,14,15)
InChIKeyAZQZJGGGMBOCKV-UHFFFAOYSA-N
MW255.39 g/mol
LogP1.15
Rot. Bonds5

About N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1-oxothian-4-amine

N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1-oxothian-4-amine (PubChem CID 62040896) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1-oxothian-4-amine.

Molecular Properties

Compound NameN-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1-oxothian-4-amine
PubChem CID62040896
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC NameN-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1-oxothian-4-amine
SMILESCc1[nH]ncc1CCCNC1CCS(=O)CC1
InChIInChI=1S/C12H21N3OS/c1-10-11(9-14-15-10)3-2-6-13-12-4-7-17(16)8-5-12/h9,12-13H,2-8H2,1H3,(H,14,15)
InChIKeyAZQZJGGGMBOCKV-UHFFFAOYSA-N
XLogP1.15
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1-oxothian-4-amine?
The IUPAC name of N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1-oxothian-4-amine (CID 62040896) is N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1-oxothian-4-amine.
What is the SMILES notation for N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1-oxothian-4-amine?
The canonical SMILES for N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1-oxothian-4-amine is Cc1[nH]ncc1CCCNC1CCS(=O)CC1.
What is the InChIKey of N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1-oxothian-4-amine?
The InChIKey is AZQZJGGGMBOCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-10-11(9-14-15-10)3-2-6-13-12-4-7-17(16)8-5-12/h9,12-13H,2-8H2,1H3,(H,14,15).
What are the key properties of N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1-oxothian-4-amine?
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1-oxothian-4-amine has a molecular weight of 255.39 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1-oxothian-4-amine is sourced from PubChem (CID 62040896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).